4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one

C17H19F2N5O2 — CID 124622848

IUPAC4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCc1c(C(=O)N2CCNC(=O)C2(C)C)nnn1Cc1ccc(F)cc1F
InChIInChI=1S/C17H19F2N5O2/c1-10-14(15(25)23-7-6-20-16(26)17(23,2)3)21-22-24(10)9-11-4-5-12(18)8-13(11)19/h4-5,8H,6-7,9H2,1-3H3,(H,20,26)
InChIKeyDQFJPDIXKLIBRH-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.26
Rot. Bonds3

About 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one

4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 124622848) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID124622848
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCc1c(C(=O)N2CCNC(=O)C2(C)C)nnn1Cc1ccc(F)cc1F
InChIInChI=1S/C17H19F2N5O2/c1-10-14(15(25)23-7-6-20-16(26)17(23,2)3)21-22-24(10)9-11-4-5-12(18)8-13(11)19/h4-5,8H,6-7,9H2,1-3H3,(H,20,26)
InChIKeyDQFJPDIXKLIBRH-UHFFFAOYSA-N
XLogP1.26
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one (CID 124622848) is 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one is Cc1c(C(=O)N2CCNC(=O)C2(C)C)nnn1Cc1ccc(F)cc1F.
What is the InChIKey of 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is DQFJPDIXKLIBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c1-10-14(15(25)23-7-6-20-16(26)17(23,2)3)21-22-24(10)9-11-4-5-12(18)8-13(11)19/h4-5,8H,6-7,9H2,1-3H3,(H,20,26).
What are the key properties of 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 363.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-difluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 124622848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).